6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide

C45H39Cl2F2N9O2 — CID 142808123

About 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide

6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 142808123) has the molecular formula C45H39Cl2F2N9O2 and a molecular weight of 846.77 g/mol. Its IUPAC name is 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 142808123
• Molecular Formula: C45H39Cl2F2N9O2
• Molecular Weight: 846.77 g/mol
• Exact Mass: 845.26
• IUPAC Name: 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide
• SMILES: Cc1cc(Cl)ccc1Nc1c(C(=O)NCc2ccccn2)cc(N/C=C/N(CCc2ccccn2)C(=O)c2cc3[nH]cnc3c(F)c2Nc2ccc(Cl)cc2C)c(C)c1F
• InChI: InChI=1S/C45H39Cl2F2N9O2/c1-26-20-29(46)10-12-35(26)56-41-33(44(59)53-24-32-9-5-7-16-51-32)22-37(28(3)39(41)48)52-17-19-58(18-14-31-8-4-6-15-50-31)45(60)34-23-38-43(55-25-54-38)40(49)42(34)57-36-13-11-30(47)21-27(36)2/h4-13,15-17,19-23,25,52,56-57H,14,18,24H2,1-3H3,(H,53,59)(H,54,55)/b19-17+
• InChIKey: QTBWFYMVALSGML-HTXNQAPBSA-N
• XLogP: 10.55
• TPSA: 139.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.77
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide (CID 142808123) is 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide is Cc1cc(Cl)ccc1Nc1c(C(=O)NCc2ccccn2)cc(N/C=C/N(CCc2ccccn2)C(=O)c2cc3[nH]cnc3c(F)c2Nc2ccc(Cl)cc2C)c(C)c1F.

What is the InChIKey of 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide?

The InChIKey is QTBWFYMVALSGML-HTXNQAPBSA-N. The full InChI is InChI=1S/C45H39Cl2F2N9O2/c1-26-20-29(46)10-12-35(26)56-41-33(44(59)53-24-32-9-5-7-16-51-32)22-37(28(3)39(41)48)52-17-19-58(18-14-31-8-4-6-15-50-31)45(60)34-23-38-43(55-25-54-38)40(49)42(34)57-36-13-11-30(47)21-27(36)2/h4-13,15-17,19-23,25,52,56-57H,14,18,24H2,1-3H3,(H,53,59)(H,54,55)/b19-17+.

What are the key properties of 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide?

6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 846.77 g/mol, XLogP of 10.55, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chloro-2-methylanilino)-N-[(E)-2-[4-(4-chloro-2-methylanilino)-3-fluoro-2-methyl-5-(pyridin-2-ylmethylcarbamoyl)anilino]ethenyl]-7-fluoro-N-(2-pyridin-2-ylethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142808123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).